GD109431

Name:

None

Formula:

C22H31O7N5S

Smiles:

CC(C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C

Aglycone:

CC(C)C(=O)O.CC(C)C(=O)O.COC(=O)C(C)C.Nc1nc2c(c(=S)[nH]1)N=C[N]2

Sugarmoiety:

OCC1OC(O)C(O)O1

Other Identifiers

• ZINC000004895985

AD00350

Formula: C4H8O2

Smiles:

CC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.73	Num_rotatable_bonds:	1
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	NumAromaticRings:	0

AD01210

Formula: C5H10O2

Smiles:

COC(=O)C(C)C

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.8
AlogP:	0.82	Num_rotatable_bonds:	1
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	26.3	NumAromaticRings:	0

AD03762

Formula: C5H4N5S

Smiles:

Nc1nc2c(c(=S)[nH]1)N=C[N]2

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	0.63	Num_rotatable_bonds:	0
MolWt:	166.19	Num_heavy_atoms:	11
TPSA:	81.16	NumAromaticRings:	1